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NdSc7In2

Alexandria ALEX

Alex-ID: agm012908264 · 空间群: C2/m (#12)

基础信息

化学式
NdSc7In2
Alex-ID
agm012908264
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
254.70
ų
晶胞参数 a
8.2884
Å
晶胞参数 b
8.2884
Å
晶胞参数 c
10.5215
Å
α 角
66.60
°
β 角
66.60
°
γ 角
22.67
°

组成

元素组成(原子分数)
组成信息
化学式
NdSc7In2
Nd
1.00 · 10.0%
Sc
7.00 · 70.0%
In
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1775
eV/atom
形成能
-0.0558
eV/atom
校正后总能量
-55.1906
eV
原始总能量
-55.1906
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0569
eV
费米能级态密度
16.2736
总磁矩
0.0005
μB

其他信息

原型 ID

AB2C7_330_spg12

分解产物

Sc3In Nd Sc

计算时间

2024-07-06 00:37:12.888538

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012908264).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm012908264
data_agm012908264
_cell_length_a     8.28842
_cell_length_b     8.28842
_cell_length_c     10.52154
_cell_angle_alpha  66.60460
_cell_angle_beta   66.60460
_cell_angle_gamma  22.66815
_cell_volume       254.70022
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.28819 0.28819 0.62102 1.00000
  Sc2 Sc 0.71181 0.71181 0.37898 1.00000
  Sc3 Sc 0.11688 0.11688 0.18245 1.00000
  Sc4 Sc 0.88312 0.88312 0.81755 1.00000
  Sc5 Sc 0.42052 0.42052 0.30878 1.00000
  Sc6 Sc 0.57948 0.57948 0.69122 1.00000
  Sc7 Sc 0.00000 0.00000 0.50000 1.00000
  In1 In 0.68912 0.68912 0.88821 1.00000
  In2 In 0.31088 0.31088 0.11179 1.00000
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